Efficient calculation of electronic coupling integrals with the dimer projection method via a density matrix tight-binding potential

5materials

5samples

0synthesis routes

8measurements

37results

5claims and caveats

Evidence map

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Computational Modelling8 measurements37 results →

Author interpretations and caveats

Paraphrased for this database from the authors’ stated interpretations — never quoted verbatim — and kept separate from reported measurements.

Application RelevanceSupport assessment: Medium

The authors claim DIPRO@PTB transfers favourably to large, electronically complex MOC systems, giving good agreement with hybrid-DFT at substantially lower computational cost.

Caveat: The test system is a discrete Pd-linked metal-organic cage, not a measured conductive MOF, and the authors caution that the global PTB scaling factor may not suit extremely large or small systems.

PDF p9 / article p.144106-8 · VI. Conclusion and Outlook · Linked to 5 structured results

CaveatSupport assessment: High

The paper does not report a first-hand conductive MOF synthesis or experimental transport measurement; its MOF relevance is computational screening of coupling integrals and a MOC model.

Caveat: The main text discusses MOFs and includes a Pd-linked MOC, but no extended conductive MOF sample is synthesised or measured.

PDF p8 / article p.144106-7 · V.C. Challenging systems

CaveatSupport assessment: High

The PTB empirical scaling factor is size- and distance-dependent; homologous rows tend towards larger factors and distance increases can raise the factor substantially.

Caveat: This is a computational scaling limitation, not an experimental transport result.

SI p4-S5 · Dependencies of the Scaling Factor · Figure S2; Tables S1-S3 · Linked to 3 structured results

OtherSupport assessment: High

For the JAB69 benchmark, PBE-D4 performs best and PTB is second among the reported methods.

Caveat: Several molecules are excluded for some methods due to convergence issues or missing parameters.

PDF p6 / article p.144106-5 · V.B. JAB69 · Table II · Linked to 3 structured results

Structure Property LinkSupport assessment: Medium

PTB is described as the most robust tested method for HAB79 electronic couplings because it has few outliers and relatively meaningful structural-outlier behaviour.

Caveat: Robustness is computational and benchmark-specific; PTB scaling has known size, distance, and elemental-composition limitations.

PDF p6 / article p.144106-5 · V.A. HAB79 · Linked to 3 structured results

Material identities

Names and aliases are kept exactly within the paper’s own identity model.

Material	Composition	Structure context	Source
HAB79 benchmark co-planar organic dimers	various organic dimersOrganic pi-conjugated benchmark molecules from Ziogos et al.	0D · Model SystemCo-planar dimers with 3.5 Angstrom intermolecular distance used as fit set for PTB scaling.	PDF p4 / article p.144106-3 · III. Fit and Test Set
JAB69 benchmark homo-dimers	69 organic homo-dimers with CH, CHNO, CHNOS, and CHNOSE subsetsMostly medium-sized conjugated planar molecules sorted by element composition.	0D · Model SystemParallel, planar, perfectly eclipsed-stacked homo-dimers at 3.5 Angstrom centre-of-mass distance.	PDF p4 / article p.144106-3 · III. Fit and Test Set · Figure 1
Merocyanine dimer model set	various merocyanine dimersMerocyanines 1-4 with donor and acceptor group variants.	0D · Model SystemComputed molecular dimer packing motifs including eclipsed stacking, in-plane coupling, and close dimers.	PDF p8 / article p.144106-7 · V.C. Challenging systems · Figure 5
Pd-linked anthracene C60 metal-organic cage model	Pd-linked anthracene cage encapsulating C60Palladium linkages in an organic cage · Anthracene panels; encapsulated C60 guest	0D · Model SystemGFN2-xTB/ALPB(CHCl3)-optimised host-guest metal-organic cage; described by the authors as a one-dimensional variant of MOFs.	PDF p8 / article p.144106-7 · V.C. Challenging systems · Figure 6
PTB scaling-factor dependence molecular rows	polyenes, polyacenes, and polyenyl cationsEthylene-to-decapentaene, benzene-to-pentacene, and propylenyl-to-nonatetraenyl model rows.	0D · Model SystemHomologous molecular rows used in the SI to test size dependence of the PTB scaling factor.	SI p4-S5 · Dependencies of the Scaling Factor · Tables S1-S3

Sample register

Sample form, processing state and composition status define the context for measurements.

Show 5 sample records

Sample	Form and role	Processing and geometry	Source
HAB79 co-planar dimer computational fit setresearch_0530__mat__hab79_benchmark_dimers	Model · Model System · Model	Dimer geometries taken from Ref. 42; authors computed DIPRO@omegaB97X-D4 references and SQM/DFT comparison values.	PDF p5 / article p.144106-4 · IV. Computational Details
JAB69 eclipsed homo-dimer computational test setresearch_0530__mat__jab69_benchmark_dimers	Model · Model System · Model	Parallel planar homo-dimers at 3.5 Angstrom centre-of-mass distance.	PDF p4 / article p.144106-3 · III. Fit and Test Set · Figure 1
Merocyanine dimer computational model setresearch_0530__mat__merocyanine_dimer_models	Model · Model System · Model	Various donor/acceptor and packing motif dimers evaluated computationally.	PDF p8 / article p.144106-7 · V.C. Challenging systems · Figure 5
446-atom Pd-linked anthracene C60 MOC computational modelresearch_0530__mat__pd_anthracene_c60_moc	Model · Model System · Model	GFN2-xTB/ALPB(CHCl3)-optimised structure; coupling integrals computed for cage/C60 orbital combinations.	PDF p8 / article p.144106-7 · V.C. Challenging systems · Figure 6
Homologous-row computational model set for PTB scaling dependenceresearch_0530__mat__ptb_scaling_dependency_models	Model · Model System · Model	Computed omegaB97X-D4 and PTB \|Jab\| values for homologous molecular rows.	SI p4-S5 · Dependencies of the Scaling Factor · Tables S1-S3